Compound Detail

CHEMBL1965836

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Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4cccc(OC(F)(F)F)c4)c3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1965836
Phase	Preclinical
Structure Type	MOL
InChI Key	VXYDJXMHISGSDA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

442.4

MW (Da)

4.78

ALogP

HBA

HBD

86.0

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H21F3N4O2
MW	442.44
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-1.08

Activity Summary

Ki 78 meas. best 8.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 1 CHEMBL3231	Ki	8.5	8.5	3.2	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	8.5	8.5	3.2	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	8.3	8.3	5.0	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	8.3	8.3	5.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	8.2	8.2	6.3	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	8.2	8.2	6.3	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	8.1	8.1	7.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	8.1	8.1	7.9	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	8.1	8.1	7.9	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	8.0	8.0	10.0	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	7.9	7.9	12.6	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	7.8	7.8	15.8	1
Protein kinase C gamma type CHEMBL2938	Ki	7.7	7.7	19.9	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	7.7	7.7	19.9	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	7.7	7.7	19.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.7	7.7	19.9	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	7.6	7.6	25.1	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	7.6	7.6	25.1	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	7.5	7.5	31.6	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	7.5	7.5	31.6	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	7.5	7.5	31.6	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	7.4	7.4	39.8	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.4	7.4	39.8	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	7.4	7.4	39.8	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	7.3	7.3	50.1	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	7.3	7.3	50.1	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	7.2	7.2	63.1	1
Misshapen-like kinase 1 CHEMBL5518	Ki	7.2	7.2	63.1	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	7.0	7.0	100.0	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.8	6.8	158.5	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	6.6	6.6	251.2	1
Testis-specific serine/threonine-protein kinase 1 CHEMBL6003	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	6.6	6.6	251.2	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	6.6	6.6	251.2	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	6.6	6.6	251.2	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.6	6.6	251.2	1
Calcium/calmodulin-dependent protein kinase type 1 CHEMBL2493	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.5	6.5	316.2	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.5	6.5	316.2	1
Aurora kinase B CHEMBL2185	Ki	6.4	6.4	398.1	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	6.3	6.3	501.2	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.2	6.2	631.0	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.2	6.2	631.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAC-alpha serine/threonine-protein kinase	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-gamma serine/threonine-protein kinase	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-2	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-3	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-beta serine/threonine-protein kinase	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C gamma type	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit delta	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine